heptan-3-yl 2-(4-chloro-2-methylphenoxy)acetate

ID: ALA2269149

Chembl Id: CHEMBL2269149

PubChem CID: 76323197

Max Phase: Preclinical

Molecular Formula: C16H23ClO3

Molecular Weight: 298.81

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCC(CC)OC(=O)COc1ccc(Cl)cc1C

Standard InChI:  InChI=1S/C16H23ClO3/c1-4-6-7-14(5-2)20-16(18)11-19-15-9-8-13(17)10-12(15)3/h8-10,14H,4-7,11H2,1-3H3

Standard InChI Key:  ICNSSSSHMLUWSB-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Triticum aestivum (1582 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Matricaria (2 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Thlaspi arvense (11 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Consolida regalis (2 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Brassica napus (1186 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 298.81Molecular Weight (Monoisotopic): 298.1336AlogP: 4.54#Rotatable Bonds: 8
Polar Surface Area: 35.53Molecular Species: NEUTRALHBA: 3HBD: 0
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 5.26CX LogD: 5.26
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.66Np Likeness Score: -0.43

References

1. Pernak J, Syguda A, Janiszewska D, Materna K, Praczyk T.  (2011)  Ionic liquids with herbicidal anions,  67  (26): [10.1016/j.tet.2011.05.016]

Source